Summary

IMPPAT Phytochemical identifier: IMPHY017410

Phytochemical name: Hexanoic acid, 4-hexen-1-yl ester

Synonymous chemical names:
hexanoic acid, 4-hexenyl ester

External chemical identifiers:
CID:5365696

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Chemical structure information

SMILES:
CCCCCC(=O)OCCC/C=C/C

InChI:
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3,5H,4,6-11H2,1-2H3/b5-3+

InChIKey:
DYOGMCCRMUFRSF-HWKANZROSA-N

DeepSMILES:
CCCCCC=O)OCCC/C=C/C

Functional groups:
C/C=C/C, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.121

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Chemical structure download